Calculating Free Energies of Polymers Using ERmod and Designing Functional Polymer Membranes
Toray has launched its “Green Innovation Project,” which aims to contribute to addressing the Earth’s environm…Read More
First-Principles Calculation using PHASE: Lithium-Ion Rechargeable Battery and Search for the Cause of Degradations
Lithium-ion rechargeable batteries are charged and discharged by lithium ions traversing between the cathode/a…Read More
Electrochemical reaction analysis using density functional calculation + implicit solvation model 2
ISSP Activity Report 2020, p. 71-72…Read More
Monte Carlo study of Ising model with non-integer effective dimensions
ISSP Activity report 2017…Read More
First-principels study of anomalous thermoelectric effect on magnetic materials
ISSP Activity Report 2017…Read More
Nonequilibrium superconductivity emerging from synergistic effects of light and phonons in strongly correlated systems
Activity Report 2017…Read More
Papers using Bader Charge Analysis
W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: C…Read More
Coarse grained MD simulation for fracture and reinforcement of polymer materials
Activity Report 2017…Read More
First-principles study of molecule/metal interfaces
ISSP Activity Report 2020, p. 122…Read More
Development and control of spin texture by band engineering using quantum-well state
ISSP Activity Report 2018…Read More